Compound Detail
CHEMBL4454255
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Cc1nc2cc(-c3ccccc3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4454255 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZXRURYHFBZSGH-MHZLTWQESA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
6.09
ALogP
6
HBA
1
HBD
86.0
PSA (Ų)
0.35
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.05
Ki 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | Ki | 7.05 | 7.05 | 90.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.05 | 7.005 | 90.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 6.96 | 6.96 | 109.3 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 90.0 | nM | 7.05 | Antiviral activity against HIV1 NL4-3 harboring G140S/Q148H mutant infected in h... | 32081010 |
| Human immunodeficiency virus type 1 integrase | Ki | = | 90.0 | nM | 7.05 | Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]a... | 32081010 |
| Human immunodeficiency virus 1 | EC50 | = | 110.0 | nM | 6.96 | Antiviral activity against HIV1 NL4-3 infected in human MT2 cells measured after... | 32081010 |
| Unchecked | EC50 | = | 109.3 | nM | 6.96 | Allosteric inhibition of HIV-1 integrase assessed as antiviral activity against ... | 32890685 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 5700.0 | nM | 5.24 | Transactivation of human PXR transfected in human HepG2 cells co-transfected wit... | 32890685 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32081010 | 10.1021/acs.jmedchem.9b01681 | Human immunodeficiency virus 1 | 2 |
| 32890685 | 10.1016/j.bmcl.2020.127531 | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 32081010 | 10.1021/acs.jmedchem.9b01681 | Human immunodeficiency virus type 1 integrase | 1 |
| 32890685 | 10.1016/j.bmcl.2020.127531 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine